6-bromo-3-((3,5-difluorophenyl)amino)benzo[d]isothiazole 1,1-dioxide

ID: ALA5282671

Chembl Id: CHEMBL5282671

Max Phase: Preclinical

Molecular Formula: C13H7BrF2N2O2S

Molecular Weight: 373.18

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(Nc2cc(F)cc(F)c2)c2ccc(Br)cc21

Standard InChI:  InChI=1S/C13H7BrF2N2O2S/c14-7-1-2-11-12(3-7)21(19,20)18-13(11)17-10-5-8(15)4-9(16)6-10/h1-6H,(H,17,18)

Standard InChI Key:  IUKIEXOCEUTLQB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282671

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Associated Targets(Human)

ARNT Tbio Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1 (77 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 373.18Molecular Weight (Monoisotopic): 371.9380AlogP: 3.29#Rotatable Bonds: 1
Polar Surface Area: 58.53Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.30CX LogD: 3.30
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.83Np Likeness Score: -1.74

References

1. Song W, Zhuang J, Zhang N, Ren X, Xu W, Guo M, Diao X, Liu C, Jin J, Wu D, Zhang Y..  (2023)  SAR study of 1,2-benzisothiazole dioxide compounds that agonize HIF-2 stabilization and EPO production.,  77  [PMID:36521398] [10.1016/j.bmc.2022.117041]

Source